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core::optimization::DOF_Node Class Reference

#include <DOF_Node.hh>

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Public Types

typedef id::AtomID AtomID
 
typedef utility::vector1< AtomIDAtomIDs
 
typedef id::DOF_ID DOF_ID
 
typedef id::TorsionID TorsionID
 
typedef id::DOF_Type DOF_Type
 

Public Member Functions

VectorF1 ()
 
VectorF2 ()
 
Vector const & F1 () const
 
Vector const & F2 () const
 
int rsd () const
 
int atomno () const
 
AtomID const & atom_id () const
 
DOF_Type type () const
 
DOF_ID const & dof_id () const
 
int depth () const
 
AtomIDs const & atoms () const
 
DOF_NodeCOP parent () const
 
void clear_atoms ()
 
void add_atom (AtomID const &atom)
 
TorsionID const & torsion_id () const
 get the rosetta torsion id for this DOF More...
 
void torsion_id (id::TorsionID const &id_in)
 set the rosetta torsion id for this DOF More...
 
void link_vectors ()
 sum derivative contributions down the tree More...
 
 DOF_Node (DOF_ID const &id_in, DOF_NodeOP parent_in)
 
void set_id (DOF_ID const &setting)
 
void set_parent (DOF_NodeOP setting)
 

Private Attributes

Vector F1_
 
Vector F2_
 
int depth_
 
DOF_ID id
 
AtomIDs atoms_
 
DOF_NodeOP parent_
 
TorsionID torsion_id_
 

Friends

bool operator< (DOF_Node const &t1, DOF_Node const &t2)
 

Member Typedef Documentation

Constructor & Destructor Documentation

core::optimization::DOF_Node::DOF_Node ( DOF_ID const &  id_in,
DOF_NodeOP  parent_in 
)
inline

Member Function Documentation

void core::optimization::DOF_Node::add_atom ( AtomID const &  atom)
inline

References atoms_.

AtomID const& core::optimization::DOF_Node::atom_id ( ) const
inline
int core::optimization::DOF_Node::atomno ( ) const
inline
AtomIDs const& core::optimization::DOF_Node::atoms ( ) const
inline
void core::optimization::DOF_Node::clear_atoms ( )
inline

References atoms_.

int core::optimization::DOF_Node::depth ( ) const
inline
DOF_ID const& core::optimization::DOF_Node::dof_id ( ) const
inline
Vector& core::optimization::DOF_Node::F1 ( )
inline
Vector const& core::optimization::DOF_Node::F1 ( ) const
inline

References F1_.

Vector& core::optimization::DOF_Node::F2 ( )
inline
Vector const& core::optimization::DOF_Node::F2 ( ) const
inline

References F2_.

void core::optimization::DOF_Node::link_vectors ( )
inline
DOF_NodeCOP core::optimization::DOF_Node::parent ( ) const
inline
int core::optimization::DOF_Node::rsd ( ) const
inline
void core::optimization::DOF_Node::set_id ( DOF_ID const &  setting)
inline
void core::optimization::DOF_Node::set_parent ( DOF_NodeOP  setting)
inline

References parent_.

TorsionID const& core::optimization::DOF_Node::torsion_id ( ) const
inline

get the rosetta torsion id for this DOF

This may not exist, of course. But it's useful to know what it is when calculating derivatives of terms like rama/dunbrack/paa

References torsion_id_.

Referenced by core::optimization::symmetry::SymMinimizerMap::assign_rosetta_torsions(), core::optimization::MinimizerMap::assign_rosetta_torsions(), core::optimization::symmetry::atom_tree_dfunc(), core::optimization::atom_tree_dfunc(), and protocols::cartesian::MolecularDynamics::getCartesianDerivatives().

void core::optimization::DOF_Node::torsion_id ( id::TorsionID const &  id_in)
inline

set the rosetta torsion id for this DOF

This may not exist, of course. But it's useful to know what it is when calculating derivatives of terms like rama/dunbrack/paa

References torsion_id_.

DOF_Type core::optimization::DOF_Node::type ( ) const
inline

Friends And Related Function Documentation

bool operator< ( DOF_Node const &  t1,
DOF_Node const &  t2 
)
friend

Member Data Documentation

AtomIDs core::optimization::DOF_Node::atoms_
private

Referenced by add_atom(), atoms(), and clear_atoms().

int core::optimization::DOF_Node::depth_
mutableprivate

Referenced by depth().

Vector core::optimization::DOF_Node::F1_
private

Referenced by F1(), and link_vectors().

Vector core::optimization::DOF_Node::F2_
private

Referenced by F2(), and link_vectors().

DOF_ID core::optimization::DOF_Node::id
private

Referenced by dof_id().

DOF_NodeOP core::optimization::DOF_Node::parent_
private
TorsionID core::optimization::DOF_Node::torsion_id_
private

Referenced by torsion_id().


The documentation for this class was generated from the following file: